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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2019-01-18 02:03:39 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2019-01-18 02:03:39 +0000 |
| commit | 6cee334b3665dc1c703b3d3701148e763dfaab21 (patch) | |
| tree | 9ba4e94b16cc576ee85b2bf552624d702658e7e8 /science/py-rmsd | |
| parent | 2fa9296baca94e713991e886c0bb12baa3a081a4 (diff) | |
| download | ports-6cee334b3665dc1c703b3d3701148e763dfaab21.tar.gz ports-6cee334b3665dc1c703b3d3701148e763dfaab21.zip | |
New port: science/py-rmsd: Calculate root-mean-square deviation (RMSD) between coordinate sets
Notes
Notes:
svn path=/head/; revision=490618
Diffstat (limited to 'science/py-rmsd')
| -rw-r--r-- | science/py-rmsd/Makefile | 21 | ||||
| -rw-r--r-- | science/py-rmsd/distinfo | 3 | ||||
| -rw-r--r-- | science/py-rmsd/pkg-descr | 8 |
3 files changed, 32 insertions, 0 deletions
diff --git a/science/py-rmsd/Makefile b/science/py-rmsd/Makefile new file mode 100644 index 000000000000..887de0be74f0 --- /dev/null +++ b/science/py-rmsd/Makefile @@ -0,0 +1,21 @@ +# $FreeBSD$ + +PORTNAME= rmsd +DISTVERSION= 1.3.2 +CATEGORIES= science graphics +MASTER_SITES= CHEESESHOP +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Calculate root-mean-square deviation (RMSD) between coordinate sets + +LICENSE= APACHE20 +xLICENSE_FILE= ${WRKSRC}/COPYING + +RUN_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}scipy>0:science/py-scipy@${PY_FLAVOR} + +USES= python +USE_PYTHON= distutils autoplist concurrent + +.include <bsd.port.mk> diff --git a/science/py-rmsd/distinfo b/science/py-rmsd/distinfo new file mode 100644 index 000000000000..2629438a1473 --- /dev/null +++ b/science/py-rmsd/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1547775353 +SHA256 (rmsd-1.3.2.tar.gz) = 21c7f16a3f90e036663456f52585e83791eb8566cf1111302c1a8c3465328367 +SIZE (rmsd-1.3.2.tar.gz) = 11843 diff --git a/science/py-rmsd/pkg-descr b/science/py-rmsd/pkg-descr new file mode 100644 index 000000000000..52e409fd4591 --- /dev/null +++ b/science/py-rmsd/pkg-descr @@ -0,0 +1,8 @@ +Calculate Root-mean-square deviation (RMSD) of Two Molecules Using Rotation. + +The root-mean-square deviation (RMSD) is calculated, using Kabsch +algorithm (1976) or Quaternion algorithm (1991) for rotation, between two +Cartesian coordinates in either .xyz or .pdb format, resulting in the minimal +RMSD. + +WWW: https://github.com/charnley/rmsd |